(3R,4S)-3-(5-chlorothiophen-2-yl)sulfonyl-4-(3,4-dihydro-1H-isoquinolin-2-yl)thiolane 1,1-dioxide

C17H18ClNO4S3 — CID 21006639

IUPAC(3R,4S)-3-(5-chlorothiophen-2-yl)sulfonyl-4-(3,4-dihydro-1H-isoquinolin-2-yl)thiolane 1,1-dioxide
SMILESO=S1(=O)C[C@H](N2CCc3ccccc3C2)[C@@H](S(=O)(=O)c2ccc(Cl)s2)C1
InChIInChI=1S/C17H18ClNO4S3/c18-16-5-6-17(24-16)26(22,23)15-11-25(20,21)10-14(15)19-8-7-12-3-1-2-4-13(12)9-19/h1-6,14-15H,7-11H2/t14-,15-/m0/s1
InChIKeyOADDSMWLVDILKQ-GJZGRUSLSA-N
MW431.99 g/mol
LogP2.40
Rot. Bonds3

About (3R,4S)-3-(5-chlorothiophen-2-yl)sulfonyl-4-(3,4-dihydro-1H-isoquinolin-2-yl)thiolane 1,1-dioxide

(3R,4S)-3-(5-chlorothiophen-2-yl)sulfonyl-4-(3,4-dihydro-1H-isoquinolin-2-yl)thiolane 1,1-dioxide (PubChem CID 21006639) has the molecular formula C17H18ClNO4S3 and a molecular weight of 431.99 g/mol. Its IUPAC name is (3R,4S)-3-(5-chlorothiophen-2-yl)sulfonyl-4-(3,4-dihydro-1H-isoquinolin-2-yl)thiolane 1,1-dioxide.

Molecular Properties

Compound Name(3R,4S)-3-(5-chlorothiophen-2-yl)sulfonyl-4-(3,4-dihydro-1H-isoquinolin-2-yl)thiolane 1,1-dioxide
PubChem CID21006639
Molecular FormulaC17H18ClNO4S3
Molecular Weight431.99 g/mol
Exact Mass431.01
IUPAC Name(3R,4S)-3-(5-chlorothiophen-2-yl)sulfonyl-4-(3,4-dihydro-1H-isoquinolin-2-yl)thiolane 1,1-dioxide
SMILESO=S1(=O)C[C@H](N2CCc3ccccc3C2)[C@@H](S(=O)(=O)c2ccc(Cl)s2)C1
InChIInChI=1S/C17H18ClNO4S3/c18-16-5-6-17(24-16)26(22,23)15-11-25(20,21)10-14(15)19-8-7-12-3-1-2-4-13(12)9-19/h1-6,14-15H,7-11H2/t14-,15-/m0/s1
InChIKeyOADDSMWLVDILKQ-GJZGRUSLSA-N
XLogP2.40
TPSA71.52 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.99
LogP ≤ 52.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(3R,4S)-3-(5-chlorothiophen-2-yl)sulfonyl-4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)thiolane 1,1-dioxide
CID 21006680
(3R,4S)-3-(5-chlorothiophen-2-yl)sulfonyl-4-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)thiolane 1,1-dioxide
CID 21006660
(3R,4S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-4-(4-ethoxyphenyl)sulfonylthiolane 1,1-dioxide
CID 124655721
(3S,4S)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-1,1-dioxothiolan-3-ol
CID 98754195
ethyl 1-[(3S,4R)-4-(5-chlorothiophen-2-yl)sulfonyl-1,1-dioxothiolan-3-yl]piperidine-3-carboxylate
CID 21006662
(3S,4R)-3-(4-chlorophenyl)sulfonyl-4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)thiolane 1,1-dioxide
CID 125382234
N'-[(3S,4R)-4-(5-chlorothiophen-2-yl)sulfonyl-1,1-dioxothiolan-3-yl]-N,N-dimethyl-1-phenylethane-1,2-diamine
CID 21006687
[1-(5-chlorothiophen-2-yl)sulfonylpiperidin-2-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 16801815
(3S,4R)-3-pyrrolidin-1-yl-4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)thiolane 1,1-dioxide
CID 39774774
(3S,4R)-4-(5-chlorothiophen-2-yl)sulfonyl-N-[2-(cyclohexen-1-yl)ethyl]-1,1-dioxothiolan-3-amine
CID 21006608
(3R,4S)-3-(benzenesulfonyl)-4-(4-benzylpiperazin-1-yl)thiolane 1,1-dioxide
CID 20897764
2-(1-pyrrolidin-1-ylsulfonylazetidin-3-yl)-3,4-dihydro-1H-isoquinoline
CID 121153744

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-3-(5-chlorothiophen-2-yl)sulfonyl-4-(3,4-dihydro-1H-isoquinolin-2-yl)thiolane 1,1-dioxide?
The IUPAC name of (3R,4S)-3-(5-chlorothiophen-2-yl)sulfonyl-4-(3,4-dihydro-1H-isoquinolin-2-yl)thiolane 1,1-dioxide (CID 21006639) is (3R,4S)-3-(5-chlorothiophen-2-yl)sulfonyl-4-(3,4-dihydro-1H-isoquinolin-2-yl)thiolane 1,1-dioxide.
What is the SMILES notation for (3R,4S)-3-(5-chlorothiophen-2-yl)sulfonyl-4-(3,4-dihydro-1H-isoquinolin-2-yl)thiolane 1,1-dioxide?
The canonical SMILES for (3R,4S)-3-(5-chlorothiophen-2-yl)sulfonyl-4-(3,4-dihydro-1H-isoquinolin-2-yl)thiolane 1,1-dioxide is O=S1(=O)C[C@H](N2CCc3ccccc3C2)[C@@H](S(=O)(=O)c2ccc(Cl)s2)C1.
What is the InChIKey of (3R,4S)-3-(5-chlorothiophen-2-yl)sulfonyl-4-(3,4-dihydro-1H-isoquinolin-2-yl)thiolane 1,1-dioxide?
The InChIKey is OADDSMWLVDILKQ-GJZGRUSLSA-N. The full InChI is InChI=1S/C17H18ClNO4S3/c18-16-5-6-17(24-16)26(22,23)15-11-25(20,21)10-14(15)19-8-7-12-3-1-2-4-13(12)9-19/h1-6,14-15H,7-11H2/t14-,15-/m0/s1.
What are the key properties of (3R,4S)-3-(5-chlorothiophen-2-yl)sulfonyl-4-(3,4-dihydro-1H-isoquinolin-2-yl)thiolane 1,1-dioxide?
(3R,4S)-3-(5-chlorothiophen-2-yl)sulfonyl-4-(3,4-dihydro-1H-isoquinolin-2-yl)thiolane 1,1-dioxide has a molecular weight of 431.99 g/mol, XLogP of 2.40, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-3-(5-chlorothiophen-2-yl)sulfonyl-4-(3,4-dihydro-1H-isoquinolin-2-yl)thiolane 1,1-dioxide is sourced from PubChem (CID 21006639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).